6-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 845344
• 分子式: C18H14F2N4O2
• 平均质量: 356.3261664
• 单一同位素质量: 356.10848215
• SMILES: c1(c(CNC(=O)c2cnc(cc2)N)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Nc1ccc(cn1)C(=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C18H14F2N4O2/c19-13-4-5-15(14(20)8-13)26-18-12(2-1-7-22-18)10-24-17(25)11-3-6-16(21)23-9-11/h1-9H,10H2,(H2,21,23)(H,24,25)
• InChIKey: BMHXMVFKOLROFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.498557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.293857
• LogD (pH = 7.4): 2.4793556
• Log P: 2.4823706
• 摩尔折射率: 92.3329 cm^3
• 极化性: 33.69482 Å^3
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.26
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 5